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COMGENEX-ZINC06765546

 MMsINC code: MMs01201063
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2c1cccc2)C(CC)C(=O)NCCOC
InChI:   InChI=1/C22H25N3O4/c1-3-18(20(26)23-13-14-29-2)25-19-12-8-7-11-17(19)21(27)24(22(25)28)15-16-9-5-4-6-10-16/h4-12,18H,3,13-15H2,1-2H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.33801  SlogP: 3.0766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151784  Sterimol/B1: 2.50833  Sterimol/B2: 3.77734  Sterimol/B3: 6.15618
  Sterimol/B4: 9.35005  Sterimol/L: 15.771 
 
 Surface and Volume Properties
  Accessible surface: 663.505  Positive charged surface: 460.523  Negative charged surface: 202.981  Volume: 380.75
  Hydrophobic surface: 573.909  Hydrophilic surface: 89.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.